对用于模拟镁橄榄石Mg₂SiO₄在0至12吉帕压力下晶格缺陷的原子间势的批判性评估。

A critical assessment of interatomic potentials for modelling lattice defects in forsterite Mg SiO from 0 to 12 GPa.

作者信息

Hirel Pierre, Furstoss Jean, Carrez Philippe

机构信息

Univ. Lille, CNRS, INRAE, Centrale Lille, UMR 8207 - UMET - Unité Matériaux et Transformations, F-59000 Lille, France.

出版信息

Phys Chem Miner. 2021;48(12):46. doi: 10.1007/s00269-021-01170-6. Epub 2021 Nov 11.

DOI:10.1007/s00269-021-01170-6

PMID:34789960

原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC8585851/

Abstract

UNLABELLED

Five different interatomic potentials designed for modelling forsterite Mg SiO are compared to and experimental data. The set of tested properties include lattice constants, material density, elastic wave velocity, elastic stiffness tensor, free surface energies, generalized stacking faults, neutral Frenkel and Schottky defects, in the pressure range GPa relevant to the Earth's upper mantle. We conclude that all interatomic potentials are reliable and applicable to the study of point defects. Stacking faults are correctly described by the THB1 potential, and qualitatively by the Pedone2006 potential. Other rigid-ion potentials give a poor account of stacking fault energies, and should not be used to model planar defects or dislocations. These results constitute a database on the transferability of rigid-ion potentials, and provide strong physical ground for simulating diffusion, dislocations, or grain boundaries.

SUPPLEMENTARY INFORMATION

The online version contains supplementary material available at 10.1007/s00269-021-01170-6.

摘要

未标注

将为模拟镁橄榄石Mg₂SiO₄设计的五种不同的原子间势与实验数据进行了比较。测试的性质集包括晶格常数、材料密度、弹性波速度、弹性刚度张量、自由表面能、广义堆垛层错、中性弗伦克尔和肖特基缺陷，压力范围为与地球上地幔相关的0-200 GPa。我们得出结论，所有原子间势都是可靠的，适用于点缺陷的研究。THB1势正确描述了堆垛层错，Pedone2006势定性描述了堆垛层错。其他刚性离子势对堆垛层错能的描述较差，不应用于模拟平面缺陷或位错。这些结果构成了一个关于刚性离子势可转移性的数据库，并为模拟扩散、位错或晶界提供了坚实的物理基础。